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gulubaozi
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 876.9
- ºì»¨: 7
- Ìû×Ó: 260
- ÔÚÏß: 95.6Сʱ
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´óÉñ£¬ÎÒÊÔ¹ýÖ®ºó·¢ÏÖ£¬pppm µÄ¾«¶ÈÈ¡µ½ 1.0e-4, neighbor È¡µ½ 5.0 bin ʱ¾«¶ÈºÍЧÂÊÄÜʵÏÖË«ÓÅ»¯ |
24Â¥2015-01-15 11:23:49
lsloneil
ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)
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ר¼Ò¾Ñé: +49 - Ä£ÄâEPI: 2
- Ó¦Öú: 148 (¸ßÖÐÉú)
- ½ð±Ò: 8640.9
- É¢½ð: 507
- ºì»¨: 30
- Ìû×Ó: 505
- ÔÚÏß: 598.4Сʱ
- ³æºÅ: 556471
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ÔÂÖ»À¶: Ó¦ÖúÖ¸Êý+1 2015-01-10 14:15:59
ÔÂÖ»À¶: ½ð±Ò+2, ¸Ðлָµ¼ 2015-01-10 14:16:09
ÔÂÖ»À¶: Ó¦ÖúÖ¸Êý+1 2015-01-10 14:15:59
ÔÂÖ»À¶: ½ð±Ò+2, ¸Ðлָµ¼ 2015-01-10 14:16:09
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ÒòΪ¾²µçÏ໥×÷ÓÃÊdz¤³ÌÏ໥×÷Ó㬲»ÄÜÏñLJ»òÕß BuckinghamÄÇÑùµÄ¶Ì³ÌÏ໥×÷ÓÃÖ±½ÓÓÃcutoff£¬·ñÔòÎó²îºÜ´ó¡£ËùÒÔÖ»ºÃÓÃEwald summation£¨»òÕßÕâÀïÌáµ½µÄpppm£¬ÆäʵÊÇEwald summationµÄÒ»ÖÖ¸ßЧËã·¨£©À´´¦Àí£¬°Ñ¾²µçÏ໥×÷Ó÷ֳɶ̳̺ͳ¤³ÌÁ½²¿·Ö¡£³¤³Ì²¿·Ö¾ÍÊÇkspaceÃüÁîÔÚ´¦Àí¡£ ºÜ¶à·Ö×ÓÄ£ÄâµÄÊé¶¼»á½²Ewald summationµÄ£¬½¨ÒéÄãºÃºÃ¿´Ò»Ï¡£ |
8Â¥2015-01-08 11:06:35
gulubaozi
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 876.9
- ºì»¨: 7
- Ìû×Ó: 260
- ÔÚÏß: 95.6Сʱ
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ר¼Ò¹ûÈ»ÊÇר¼Ò£¡ ÔÙÇë½ÌÒ»¸öLAMMPSµÄÉèÖÃÎÊÌ⣬ÊÖ²áÉϸøµÄ pair_style coul/long µÄÀý×ÓÀïÖ»ÓÐÉèÖà cutoff £¬pair_coeff ÃüÁîÀïÖ»ÓÐÁ½¸ö * £¬ÄÇcoulomb¹«Ê½ÀïµÄ³£Êý ºÍ Àë×ÓµçºÉÊýÓÃʲôÃüÁî¸ø³ö£¬Â¥Ö÷ÒѾ±»coulomb¸ãµÃÔÎͷתÏòÁË¡£ |
9Â¥2015-01-08 11:39:14
lsloneil
ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)
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ר¼Ò¾Ñé: +49 - Ä£ÄâEPI: 2
- Ó¦Öú: 148 (¸ßÖÐÉú)
- ½ð±Ò: 8640.9
- É¢½ð: 507
- ºì»¨: 30
- Ìû×Ó: 505
- ÔÚÏß: 598.4Сʱ
- ³æºÅ: 556471
- ×¢²á: 2008-05-11
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ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷ 2015-01-10 14:16:53
ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷ 2015-01-10 14:16:53
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10Â¥2015-01-08 12:06:48
gulubaozi
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 876.9
- ºì»¨: 7
- Ìû×Ó: 260
- ÔÚÏß: 95.6Сʱ
- ³æºÅ: 2984608
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12Â¥2015-01-08 16:56:49
lsloneil
ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)
-

ר¼Ò¾Ñé: +49 - Ä£ÄâEPI: 2
- Ó¦Öú: 148 (¸ßÖÐÉú)
- ½ð±Ò: 8640.9
- É¢½ð: 507
- ºì»¨: 30
- Ìû×Ó: 505
- ÔÚÏß: 598.4Сʱ
- ³æºÅ: 556471
- ×¢²á: 2008-05-11
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|
The neighbor list and pppm precision are not significantly correlated. Try default neighbor value first. |
18Â¥2015-01-10 11:55:48
lsloneil
ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)
-

ר¼Ò¾Ñé: +49 - Ä£ÄâEPI: 2
- Ó¦Öú: 148 (¸ßÖÐÉú)
- ½ð±Ò: 8640.9
- É¢½ð: 507
- ºì»¨: 30
- Ìû×Ó: 505
- ÔÚÏß: 598.4Сʱ
- ³æºÅ: 556471
- ×¢²á: 2008-05-11
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
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²»ÐèÒªewald/disp£¬Ö±½ÓÓÃewald¾ÍÐС£ ÄãÕâÀïµÄpair_styleÊÇ buck/coul/long£¬Òâ˼Êǽö¶Ô¿âÂØÏ໥×÷ÓòÉÈ¡³¤³Ì´¦Àí¡£µ«Èç¹ûÄãµÄpair_styleÊÇbuck/long/coul/long£¬Ò²¾ÍÊÇ˵¶ÔBuckinghamÒ²Òª×÷³¤³Ì´¦Àí£¬¸ù¾Ýkspace_style²¿·ÖµÄ˵Ã÷ http://lammps.sandia.gov/doc/kspace_style.html Õâʱ¾ÍÒªÓÃewald/dispÁË¡£ |
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26Â¥2015-05-07 14:04:40
lsloneil
ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)
-

ר¼Ò¾Ñé: +49 - Ä£ÄâEPI: 2
- Ó¦Öú: 148 (¸ßÖÐÉú)
- ½ð±Ò: 8640.9
- É¢½ð: 507
- ºì»¨: 30
- Ìû×Ó: 505
- ÔÚÏß: 598.4Сʱ
- ³æºÅ: 556471
- ×¢²á: 2008-05-11
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
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gulubaozi: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2015-01-05 16:17:24
abinitio: ½ð±Ò+1, ¹ÄÀø½»Á÷ 2015-01-06 07:50:37
gulubaozi: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2015-01-08 10:21:18
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gulubaozi: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2015-01-05 16:17:24
abinitio: ½ð±Ò+1, ¹ÄÀø½»Á÷ 2015-01-06 07:50:37
gulubaozi: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2015-01-08 10:21:18
|
Ó¦¸ÃÓÃpair_style hybrid/overlayÃüÁ¾ßÌåÓ÷¨²ÎÕÕmanual. ÐèÒª°üº¬ÒÔÏÂÁ½ÖÖpair_styleµÄÏ໥×÷ÓÃϵÊý¡£ pair_style buck/coul/long pair_style morse Good luck! |
2Â¥2015-01-05 11:53:42
gulubaozi
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 876.9
- ºì»¨: 7
- Ìû×Ó: 260
- ÔÚÏß: 95.6Сʱ
- ³æºÅ: 2984608
- ×¢²á: 2014-02-22
- רҵ: ½ðÊô²ÄÁϵÄÄý¹ÌÓë½á¾§Ñ§
3Â¥2015-01-05 16:18:02
gulubaozi
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 876.9
- ºì»¨: 7
- Ìû×Ó: 260
- ÔÚÏß: 95.6Сʱ
- ³æºÅ: 2984608
- ×¢²á: 2014-02-22
- רҵ: ½ðÊô²ÄÁϵÄÄý¹ÌÓë½á¾§Ñ§
4Â¥2015-01-05 17:26:27
|
yes |
5Â¥2015-01-05 23:17:28
lsloneil
ר¼Ò¹ËÎÊ (ÕýʽдÊÖ)
-

ר¼Ò¾Ñé: +49 - Ä£ÄâEPI: 2
- Ó¦Öú: 148 (¸ßÖÐÉú)
- ½ð±Ò: 8640.9
- É¢½ð: 507
- ºì»¨: 30
- Ìû×Ó: 505
- ÔÚÏß: 598.4Сʱ
- ³æºÅ: 556471
- ×¢²á: 2008-05-11
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ·Ö×ÓÄ£Äâ
6Â¥2015-01-05 23:18:55
gulubaozi
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 5 (Ó×¶ùÔ°)
- ½ð±Ò: 876.9
- ºì»¨: 7
- Ìû×Ó: 260
- ÔÚÏß: 95.6Сʱ
- ³æºÅ: 2984608
- ×¢²á: 2014-02-22
- רҵ: ½ðÊô²ÄÁϵÄÄý¹ÌÓë½á¾§Ñ§
7Â¥2015-01-08 10:20:48














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